DDCI is working from scratch

src/DDCI_selected/H_apply.irp.f

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+use bitmasks
+BEGIN_SHELL [ /usr/bin/env python ]
+from generate_h_apply import *
+
+s = H_apply("DDCI_selection")
+s.set_selection_pt2("epstein_nesbet_2x2")
+s.set_filter_2h_2p()
+print s
+
+s = H_apply("DDCI_PT2")
+s.set_perturbation("epstein_nesbet_2x2")
+s.set_filter_2h_2p()
+print s
+
+END_SHELL
+

src/DDCI_selected/Makefile

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+default: all
+
+# Define here all new external source files and objects.Don't forget to prefix the
+# object files with IRPF90_temp/
+SRC=
+OBJ=
+
+include $(QPACKAGE_ROOT)/src/Makefile.common

src/DDCI_selected/NEEDED_MODULES

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+AOs BiInts Bitmask Dets Electrons Ezfio_files Generators_CAS  Hartree_Fock MOGuess MonoInts MOs Nuclei Output Perturbation Selectors_full Utils

src/DDCI_selected/README.rst

@@ -0,0 +1,4 @@
+====================
+DDCI_selected Module
+====================
+

src/DDCI_selected/ddci.irp.f

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+program full_ci
+  implicit none
+  integer                        :: i,k
+
+  
+  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
+  integer                        :: N_st, degree
+  N_st = N_states
+  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
+  character*(64)                 :: perturbation
+  
+  pt2 = 1.d0
+  diag_algorithm = "Lapack"
+  if (N_det > n_det_max_fci) then
+    call diagonalize_CI
+    call save_wavefunction
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    N_det = n_det_max_fci
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    call save_wavefunction
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  '-----'
+  endif
+
+  do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
+    call H_apply_DDCI_selection(pt2, norm_pert, H_pert_diag,  N_st)
+
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    if (N_det > n_det_max_fci) then
+       psi_det = psi_det_sorted
+       psi_coef = psi_coef_sorted
+       N_det = n_det_max_fci
+       soft_touch N_det psi_det psi_coef
+    endif
+    call diagonalize_CI
+    call save_wavefunction
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  '-----'
+    call ezfio_set_full_ci_energy(CI_energy)
+    if (abort_all) then
+      exit
+    endif
+  enddo
+  if(do_pt2_end)then
+    call H_apply_DDCI_pt2(pt2, norm_pert, H_pert_diag,  N_st)
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+  endif
+end

src/DDCI_selected/options.irp.f

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+BEGIN_SHELL [ /usr/bin/python ]
+from ezfio_with_default import EZFIO_Provider
+T = EZFIO_Provider()
+T.set_type      ( "integer" )
+T.set_name      ( "N_det_max_fci" )
+T.set_doc       ( "Max number of determinants in the wave function" )
+T.set_ezfio_dir ( "full_ci" )
+T.set_ezfio_name( "N_det_max_fci" )
+T.set_output    ( "output_full_ci" )
+print T
+
+T.set_type      ( "logical" )
+T.set_name      ( "do_pt2_end" )
+T.set_doc       ( "If true, compute the PT2 at the end of the selection" )
+T.set_ezfio_name( "do_pt2_end" )
+print T
+
+T.set_type      ( "double precision" )
+T.set_name      ( "pt2_max" )
+T.set_doc       ( """The selection process stops when the largest PT2 (for all the states) 
+is lower than pt2_max in absolute value""" )
+T.set_ezfio_name( "pt2_max" )
+print T
+
+T.set_type      ( "double precision" )
+T.set_name      ( "var_pt2_ratio" )
+T.set_doc       ( """The selection process stops when the energy ratio variational/(variational+PT2)
+is equal to var_pt2_ratio""" )
+T.set_ezfio_name( "var_pt2_ratio" )
+print T
+END_SHELL
+